Sesaminol
precursor
Showing entry for Sesaminol
Identification
- PhytoHub ID
- PHUB001733
- Name
- Sesaminol
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 370.357
- Monoisotopic Mass
- 370.10525292
- Chemical Formula
- C20H18O7
- IUPAC Name
- 6-[(1S,4S)-4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxol-5-ol
- InChI Key
- KQRXQIPRDKVZPW-ZACCDXADSA-N
- InChI Identifier
InChI=1S/C20H18O7/c21-14-5-18-17(26-9-27-18)4-11(14)20-13-7-22-19(12(13)6-23-20)10-1-2-15-16(3-10)25-8-24-15/h1-5,12-13,19-21H,6-9H2/t12?,13?,19-,20-/m1/s1
- SMILES
OC1=CC2=C(OCO2)C=C1[C@H]1OCC2C1CO[C@@H]2C1=CC2=C(OCO2)C=C1
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 3.53e-01 g/l
- LogS (ALOGPS)
- -3.02
- LogP (ALOGPS)
- 1.98
- Hydrogen Acceptors
- 7
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 2
- Polar Surface Area
- 75.61000000000001
- Refractivity
- 91.72670000000001
- Polarizability
- 37.442370446237824
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -3.7751975564756726
- pKa (strongest acidic)
- 9.352988645058153
- Number of Rings
- 6
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Lignans
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Furanoid lignans
- Super-class
- Lignans, neolignans and related compounds
- Sub-class
- Not Available
- Direct Parent Name
- Furanoid lignans
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "Acetals", "Benzodioxoles", "Dialkyl ethers", "Furofuran lignans", "Furofurans", "Hydrocarbon derivatives", "Oxacyclic compounds", "Oxolanes"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "Acetal", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzodioxole", "Dialkyl ether", "Ether", "Furanoid lignan", "Furofuran", "Furofuran lignan skeleton", "Hydrocarbon derivative", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxolane"]
Spectra from Online Resources
No spectra information available
Spectra from Phytohub
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Food Sources
No food source information available
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available